2-hydrazinyl-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 59177
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: n1c([nH]c2c1c(ccc2)C)NN
• Canonical SMILES: NNc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C8H10N4/c1-5-3-2-4-6-7(5)11-8(10-6)12-9/h2-4H,9H2,1H3,(H2,10,11,12)
• InChIKey: QCSSNYNZFSNIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-hydrazinyl-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-Hydrazino-4-methyl-1H-benzimidazole

Database IDs

• MDL Number: MFCD18064567
• PubChem SID: 162063940
• PubChem CID: 13472470

CALCULATED PROPERTIES

• Acid pKa: 12.392138
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7942827
• LogD (pH = 7.4): 1.7646943
• Log P: 1.848818
• Molar Refractivity: 49.1897 cm^3
• Polarizability: 18.982151 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false